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CHEMDIV-ZINC06834869

 MMsINC code: MMs01045153
Type: Neutral
Formula: C15H18N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CCCCC1C
InChI:   InChI=1/C15H18N2O2/c1-11-6-4-5-9-17(11)15(18)10-13-12-7-2-3-8-14(12)19-16-13/h2-3,7-8,11H,4-6,9-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.1531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.2138  SlogP: 2.77127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143928  Sterimol/B1: 2.13776  Sterimol/B2: 3.17744  Sterimol/B3: 4.89082
  Sterimol/B4: 6.42875  Sterimol/L: 13.851 
 
 Surface and Volume Properties
  Accessible surface: 480.887  Positive charged surface: 317.19  Negative charged surface: 159.867  Volume: 254.5
  Hydrophobic surface: 426.09  Hydrophilic surface: 54.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.